MMsINC Database Search


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MMsINC code: MMs02380907

Type: Ionized
Formula: C₁₅H₁₇O₃-

SMILES:

O=C1CCCCC1(CCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H18O3/c16-13-8-4-5-10-15(13,11-9-14(17)18)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,17,18)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1517 kcal/mol

Physical Properties
Molecular Weight: 245.298 g/mol	logS: -2.78988	SlogP: 1.5976	Reactive groups: 0

Topological Properties
Globularity: 0.297304	Sterimol/B1: 3.03459	Sterimol/B2: 3.56999	Sterimol/B3: 3.73902
Sterimol/B4: 7.32795	Sterimol/L: 12.2796

Surface and Volume Properties
Accessible surface: 456.516	Positive charged surface: 263.45	Negative charged surface: 193.066	Volume: 247.375
Hydrophobic surface: 330.412	Hydrophilic surface: 126.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02380906
NCID-ZINC03639177